Li4Ni2P4H3O16

High-Entropy Materials HEA

MP-ID: mp-849272 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Ni2P4H3O16

MP-ID

mp-849272

Elements

Sites

Density

2.9113

g/cm³

Volume

301.20

Å³

Cell a

4.9759

Cell b

7.5630

Cell c

8.1730

α Angle

91.76

β Angle

91.79

γ Angle

101.35

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.85	5.5921	61.4	(0,1,-1)
16.46	5.3869	48.0	(0,1,1)
19.72	4.5025	5.5	(1,-1,0)
20.86	4.2574	9.6	(1,0,-1)
21.58	4.1170	7.7	(1,0,1)
21.77	4.0816	15.6	(0,0,2)
22.43	3.9633	30.0	(1,-1,-1)
22.67	3.9221	24.2	(1,-1,1)
23.75	3.7463	100.0	(1,1,0)
24.02	3.7049	5.2	(0,2,0)
24.50	3.6332	28.8	(0,1,-2)
25.30	3.5197	22.7	(0,1,2)
25.68	3.4689	13.9	(1,1,-1)
26.04	3.4224	1.5	(0,2,-1)
26.66	3.3442	9.8	(1,1,1)
27.97	3.1899	22.3	(1,0,-2)
29.06	3.0725	23.6	(1,0,2)
29.27	3.0508	45.1	(1,-2,1)
29.35	3.0428	21.6	(1,-1,-2)
29.43	3.0348	44.0	(1,-2,-1)
29.72	3.0056	18.2	(1,-1,2)
32.01	2.7960	37.8	(0,2,-2)
33.26	2.6934	35.2	(0,2,2)
34.44	2.6041	6.8	(1,2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.23086

eV/atom

Energy/atom

-6.72088

eV/atom

Energy above Hull

0.0537

eV/atom

Uncorrected Energy

-6.1666

eV/atom

Volume/atom

10.39

Å³

c/a Ratio

1.6425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2937

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7559

J/mol·K

Ω Parameter

0.2969

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.283%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9027

smaller = more stable mixing

VEC

3.828

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.318

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8038

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznkk aaadzcra

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849272

Reference Citation

The crystal structure and related material properties of Li4Ni2P4H3O16 were obtained from the Materials Project database (MP-ID: mp-849272, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Ni2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97592000
_cell_length_b   7.56302775
_cell_length_c   8.17299908
_cell_angle_alpha   91.75559961
_cell_angle_beta   91.79278204
_cell_angle_gamma   101.35337972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ni2P4H3O16
_chemical_formula_sum   'Li4 Ni2 P4 H3 O16'
_cell_volume   301.19577641
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.12095500  0.68663100  0.64651400  1.0
  Li  Li1  1  0.38570800  0.84210500  0.13050100  1.0
  Li  Li2  1  0.60364900  0.16237300  0.86971800  1.0
  Li  Li3  1  0.87794600  0.31404800  0.35157200  1.0
  Ni  Ni4  1  0.00075100  0.49617600  0.00291800  1.0
  Ni  Ni5  1  0.49813600  0.00159200  0.49856300  1.0
  P  P6  1  0.10089100  0.24635300  0.66683300  1.0
  P  P7  1  0.37511100  0.23696200  0.15050300  1.0
  P  P8  1  0.62397600  0.75497500  0.84640000  1.0
  P  P9  1  0.89654300  0.75452000  0.33229100  1.0
  H  H10  1  0.41515700  0.43480900  0.56850800  1.0
  H  H11  1  0.58233900  0.56320200  0.42799700  1.0
  H  H12  1  0.95045800  0.97800700  0.98605600  1.0
  O  O13  1  0.12303300  0.84499000  0.45317700  1.0
  O  O14  1  0.98559500  0.29834900  0.82933100  1.0
  O  O15  1  0.15126000  0.35572800  0.17579900  1.0
  O  O16  1  0.22225200  0.43832000  0.58203300  1.0
  O  O17  1  0.39428800  0.66119100  0.95140000  1.0
  O  O18  1  0.51463500  0.80129300  0.67874600  1.0
  O  O19  1  0.24796700  0.05739300  0.06017100  1.0
  O  O20  1  0.34505500  0.15288700  0.68342000  1.0
  O  O21  1  0.65231000  0.84806900  0.31553100  1.0
  O  O22  1  0.75232500  0.94369700  0.93840800  1.0
  O  O23  1  0.48231800  0.20267900  0.32429900  1.0
  O  O24  1  0.61050600  0.34002800  0.05144600  1.0
  O  O25  1  0.77706900  0.56310400  0.41844300  1.0
  O  O26  1  0.85406000  0.64516700  0.82449200  1.0
  O  O27  1  0.00913300  0.70189500  0.16916800  1.0
  O  O28  1  0.87545500  0.15536200  0.54586400  1.0

Get direct link